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Phase screening 1

Phase ScreeningScreen a file against one hypothesis. Prepare a set of ligands and create a Phase database. Screen this database against several hypotheses using two sets of parameters. Compare the resultsbased on the number of hits found and inspect the hits in Maestro.[Requires: Phase]Compare the screening parametersPhase hypothesesinspection50 ligands Some hypothesesPhase Count# hitsStereo from 3DHypothesis titlesTable Viewer Run Maestro Phase DB Creation Molecule Reader(to MAE) Phase Screening Phase HypothesisReader Extract Properties Ungroup MAE GroupBy Sorter LigPrep Extract Properties ConfGen Phase ScreeningScreen a file against one hypothesis. Prepare a set of ligands and create a Phase database. Screen this database against several hypotheses using two sets of parameters. Compare the resultsbased on the number of hits found and inspect the hits in Maestro.[Requires: Phase]Compare the screening parametersPhase hypothesesinspection50 ligands Some hypothesesPhase Count# hitsStereo from 3DHypothesis titlesTable Viewer Run Maestro Phase DB Creation Molecule Reader(to MAE) Phase Screening Phase HypothesisReader Extract Properties Ungroup MAE GroupBy Sorter LigPrep Extract Properties ConfGen

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To use this workflow in KNIME, download it from the below URL and open it in KNIME:

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On NodePit since: 2020-02-17
Last update: 2020-02-26
Created with KNIME version: v4.1.0

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